{1H-pyrrolo[2,3-b]pyridin-5-yl}boronic acid

• ChemBase ID: 63338
• Molecular Formular: C7H7BN2O2
• Molecular Mass: 161.95368
• Monoisotopic Mass: 162.06005787
• SMILES: c1(cc2cc[nH]c2nc1)B(O)O
• Canonical SMILES: OB(c1cnc2c(c1)cc[nH]2)O
• InChI: InChI=1S/C7H7BN2O2/c11-8(12)6-3-5-1-2-9-7(5)10-4-6/h1-4,11-12H,(H,9,10)
• InChIKey: KCHKRCSVKZQYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H-pyrrolo[2,3-b]pyridin-5-yl}boronic acid
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-5-ylboronic acid
• Synonyms: 7-Azaindole-5-boronic acid

Database IDs

• CAS Number: 944059-24-9
• MDL Number: MFCD08234881
• PubChem SID: 162029077
• PubChem CID: 45480257

CALCULATED PROPERTIES

• Acid pKa: 8.706874
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8562503
• LogD (pH = 7.4): 0.83835906
• Log P: 0.8592
• Molar Refractivity: 39.4857 cm^3
• Polarizability: 17.183756 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%